General Information of the Compound
| Compound ID |
CP0487122
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| Compound Name |
3-[4-(4-Methanesulfonyl-benzyl)-[1,4]diazepan-1-yl]-1-(3-methylamino-phenyl)-1-phenyl-propan-1-ol
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| Structure |
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| Formula |
C29H37N3O3S
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| Molecular Weight |
507.7
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| Canonical SMILES |
CNc1cccc(c1)C(O)(CCN1CCCN(Cc2ccc(cc2)S(C)(=O)=O)CC1)c1ccccc1
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| InChI |
InChI=1S/C29H37N3O3S/c1-30-27-11-6-10-26(22-27)29(33,25-8-4-3-5-9-25)16-19-31-17-7-18-32(21-20-31)23-24-12-14-28(15-13-24)36(2,34)35/h3-6,8-15,22,30,33H,7,16-21,23H2,1-2H3
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| InChIKey |
JDEZYXDWDAPVDI-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound